2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C24H28F4N6O2 — CID 57480960

IUPAC2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(C(F)(F)F)cc3F)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H28F4N6O2/c1-13(2)34-12-18-20(22(34)36)30-23(33-9-7-32(8-10-33)15(4)35)31-21(18)29-14(3)17-6-5-16(11-19(17)25)24(26,27)28/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,29,30,31)
InChIKeyQQBPHPSHXOPBJI-UHFFFAOYSA-N
MW508.52 g/mol
LogP3.84
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57480960) has the molecular formula C24H28F4N6O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57480960
Molecular FormulaC24H28F4N6O2
Molecular Weight508.52 g/mol
Exact Mass508.22
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(C(F)(F)F)cc3F)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H28F4N6O2/c1-13(2)34-12-18-20(22(34)36)30-23(33-9-7-32(8-10-33)15(4)35)31-21(18)29-14(3)17-6-5-16(11-19(17)25)24(26,27)28/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,29,30,31)
InChIKeyQQBPHPSHXOPBJI-UHFFFAOYSA-N
XLogP3.84
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57480960) is 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NC(C)c3ccc(C(F)(F)F)cc3F)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is QQBPHPSHXOPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N6O2/c1-13(2)34-12-18-20(22(34)36)30-23(33-9-7-32(8-10-33)15(4)35)31-21(18)29-14(3)17-6-5-16(11-19(17)25)24(26,27)28/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,29,30,31).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 508.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57480960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).